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Ba2Sr9Ca

Alexandria ALEX

Alex-ID: agm030650923 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Sr9Ca
Alex-ID
agm030650923
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
661.69
ų
Cell a
7.3971
Å
Cell b
7.3971
Å
Cell c
14.1655
Å
α angle
85.07
°
β angle
94.93
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr9Ca
Ba
2.00 · 16.7%
Sr
9.00 · 75.0%
Ca
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
0.0142
eV/atom
Corrected total energy
-20.8826
eV
Raw total energy
-20.8826
eV

Electronic Structure

Indirect band gap
0.0084
eV
Direct band gap
0.0447
eV
DOS at Fermi level
14.4313
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C9_351_spg12

Decomposition

Ba15Sr Sr Ca

Computed at

2025-01-20 13:50:14

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030650923).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm030650923
data_agm030650923
_cell_length_a     7.39715
_cell_length_b     7.39715
_cell_length_c     14.16550
_cell_angle_alpha  85.06764
_cell_angle_beta   94.93236
_cell_angle_gamma  60.06216
_cell_volume       661.69429
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.33303 0.33303 0.50000 1.00000
  Ba2 Ba 0.66697 0.66697 0.50000 1.00000
  Sr1 Sr 0.16628 0.16628 0.00000 1.00000
  Sr2 Sr 0.83372 0.83372 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Sr4 Sr 0.41286 0.91634 0.75113 1.00000
  Sr5 Sr 0.24557 0.75443 0.24912 1.00000
  Sr6 Sr 0.58714 0.08366 0.24887 1.00000
  Sr7 Sr 0.08366 0.58714 0.75113 1.00000
  Sr8 Sr 0.75443 0.24557 0.75088 1.00000
  Sr9 Sr 0.91634 0.41286 0.24887 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
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